2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid

C12H8F3N3O2 — CID 58532846

IUPAC2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid
SMILESNc1cc(C(F)(F)F)c(-c2cccnn2)cc1C(=O)O
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)8-5-9(16)7(11(19)20)4-6(8)10-2-1-3-17-18-10/h1-5H,16H2,(H,19,20)
InChIKeyRVBIKGHANGIHRL-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.44
Rot. Bonds2

About 2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid

2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid (PubChem CID 58532846) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid
PubChem CID58532846
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid
SMILESNc1cc(C(F)(F)F)c(-c2cccnn2)cc1C(=O)O
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)8-5-9(16)7(11(19)20)4-6(8)10-2-1-3-17-18-10/h1-5H,16H2,(H,19,20)
InChIKeyRVBIKGHANGIHRL-UHFFFAOYSA-N
XLogP2.44
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-Amino-5-pyridazin-3-yl-4-trifluoromethyl-benzoic acid methyl ester
CID 11964599
2-Amino-5-pyridazin-4-yl-4-trifluoromethyl-benzoic acid methyl ester
CID 11965780
6-[3-(Trifluoromethyl)phenyl]-4-pyridazinecarboxylic acid
CID 15275306
2-Amino-5-(2-benzyloxy-2H-pyrazol-3-yl)-4-trifluoromethyl-benzoic acid methyl ester
CID 59164449
Methyl 2-amino-5-(2-butoxypyrazol-3-yl)-4-(trifluoromethyl)benzoate
CID 67976985
2-Amino-4,5-difluoro-3-(triazin-4-yl)benzoic acid
CID 88761489
3-(1H-pyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
CID 118395404
3-Pyridazin-3-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 138681852
buta-1,3-diene;(Z)-but-2-ene;ethanol;methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate
CID 143307103
methyl 2-amino-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoate
CID 143307104
2-Amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
CID 151090699
2-Amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
CID 151139228

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid (CID 58532846) is 2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid is Nc1cc(C(F)(F)F)c(-c2cccnn2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid?
The InChIKey is RVBIKGHANGIHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-12(14,15)8-5-9(16)7(11(19)20)4-6(8)10-2-1-3-17-18-10/h1-5H,16H2,(H,19,20).
What are the key properties of 2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid?
2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid has a molecular weight of 283.21 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-pyridazin-3-yl-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 58532846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).